| General Information | |
|---|---|
| ZINC ID | ZINC000072109932 |
| Molecular Weight (Da) | 459 |
| SMILES | Cn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 |
| Molecular Formula | C20Cl1F3N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.806 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 5.389 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 66.29 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | + |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.82852804 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.55 |
| Xlogp3 | 4.19 |
| Wlogp | 4.73 |
| Mlogp | 3.72 |
| Silicos-it log p | 2.82 |
| Consensus log p | 3.8 |
| Esol log s | -5.19 |
| Esol solubility (mg/ml) | 2.95E-03 |
| Esol solubility (mol/l) | 6.43E-06 |
| Esol class | Moderately |
| Ali log s | -5.29 |
| Ali solubility (mg/ml) | 2.35E-03 |
| Ali solubility (mol/l) | 5.11E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.58 |
| Silicos-it solubility (mg/ml) | 1.20E-03 |
| Silicos-it solubility (mol/l) | 2.62E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.12 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.29 |
| Logd | 4 |
| Logp | 4.624 |
| F (20%) | 0.916 |
| F (30%) | 0.616 |
| Mdck | 1.38E-05 |
| Ppb | 0.9728 |
| Vdss | 1.933 |
| Fu | 0.0301 |
| Cyp1a2-inh | 0.42 |
| Cyp1a2-sub | 0.944 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.885 |
| Cl | 6.069 |
| T12 | 0.054 |
| H-ht | 0.97 |
| Dili | 0.888 |
| Roa | 0.767 |
| Fdamdd | 0.943 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.94 |
| Bcf | 1.167 |
| Igc50 | 2.414 |
| Lc50 | 3.845 |
| Lc50dm | 4.522 |
| Nr-ar | 0.213 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.152 |
| Nr-aromatase | 0.646 |
| Nr-er | 0.288 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.039 |
| Sr-are | 0.872 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.156 |
| Sr-mmp | 0.39 |
| Sr-p53 | 0.633 |
| Vol | 421.173 |
| Dense | 1.088 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0 |
| Synth | 0.703 |
| Fsp3 | 3.216 |
| Mce-18 | 0.55 |
| Natural product-likeness | 55.742 |
| Alarm nmr | -1.682 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |